Mechanisms and conditions of Ti and Cr incorporation in mantle phlogopite: the results of atomistic simulation

Abstract

Modeling of eight mechanisms for the incorporation of Ti 4+ and Cr 3+ impurity components into phlogopite was carried out by a semiempirical method using the GULP (General Utility Lattice Program) software. The calculation of thermodynamic mixing properties in the range of 1-7 GPa and 373-1573 K and the analysis of the structure geometry for the simulated solid solutions provided the following energy-preferred schemes of isomorphic substitution: